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PUBCHEM-ZINC02743636

 MMsINC code: MMs02914975
Type: Neutral
Formula: C14H10F2N2OS
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1cc(F)ccc1F
InChI:   InChI=1/C14H10F2N2OS/c1-7-8(2)20-14(11(7)6-17)18-13(19)10-5-9(15)3-4-12(10)16/h3-5H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.309 g/mol  logS: -4.73463  SlogP: 3.76712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00716977  Sterimol/B1: 2.51254  Sterimol/B2: 2.51878  Sterimol/B3: 4.24225
  Sterimol/B4: 5.43488  Sterimol/L: 14.815 
 
 Surface and Volume Properties
  Accessible surface: 491.559  Positive charged surface: 229.365  Negative charged surface: 262.193  Volume: 249
  Hydrophobic surface: 394.555  Hydrophilic surface: 97.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.